Information card for entry 7247612

Structure parameters

• Formula: C42 H32 Cl5 F3 Ir N2 P
• Calculated formula: C42 H32 Cl5 F3 Ir N2 P
• SMILES: [Ir]12(Cl)([P](c3ccc(F)cc3)(c3ccc(F)cc3)c3ccc(F)cc3)([n]3ccccc3c3ccccc13)[n]1c(c3c2cccc3)cccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
• Authors of publication: Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 45
• Pages of publication: 31948 - 31961
• a: 11.25 ± 0.013 Å
• b: 13.317 ± 0.016 Å
• c: 14.035 ± 0.017 Å
• α: 84.55 ± 0.03°
• β: 74.18 ± 0.03°
• γ: 83.1 ± 0.03°
• Cell volume: 2004 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No